| Literature DB >> 23387574 |
Jianwei Sun1, Robin Haunschild, Bing Xiao, Ireneusz W Bulik, Gustavo E Scuseria, John P Perdew.
Abstract
We present a global hybrid meta-generalized gradient approximation (meta-GGA) with three empirical parameters, as well as its underlying semilocal meta-GGA and a meta-GGA with only one empirical parameter. All of them are based on the new meta-GGA resulting from the understanding of kinetic-energy-density dependence [J. Sun, B. Xiao, and A. Ruzsinszky, J. Chem. Phys. 137, 051101 (2012)]. The obtained functionals show robust performances on the considered molecular systems for the properties of heats of formation, barrier heights, and noncovalent interactions. The pair-wise additive dispersion corrections to the functionals are also presented.Year: 2013 PMID: 23387574 DOI: 10.1063/1.4789414
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488